1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine

C17H20FN3O3 — CID 111058072

IUPAC1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CC(O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H20FN3O3/c1-23-13-7-8-16(24-2)14(9-13)21-17(19)20-10-15(22)11-3-5-12(18)6-4-11/h3-9,15,22H,10H2,1-2H3,(H3,19,20,21)
InChIKeyPTTIPXIROYXKGX-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.30
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine

1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine (PubChem CID 111058072) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
PubChem CID111058072
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CC(O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H20FN3O3/c1-23-13-7-8-16(24-2)14(9-13)21-17(19)20-10-15(22)11-3-5-12(18)6-4-11/h3-9,15,22H,10H2,1-2H3,(H3,19,20,21)
InChIKeyPTTIPXIROYXKGX-UHFFFAOYSA-N
XLogP2.30
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111803130
2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111801010
1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111027875
1-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]guanidine
CID 111029512
2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111031749
2-[2-(2-chlorophenoxy)propyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111821474
1-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058051
2-[2-(4-fluorophenoxy)propyl]-1-(2-methoxyphenyl)guanidine
CID 111820314
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111067384
1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine
CID 111023982
1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 111082621
2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-ethylacetamide
CID 111032082

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine (CID 111058072) is 1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine is COc1ccc(OC)c(N/C(N)=N/CC(O)c2ccc(F)cc2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
The InChIKey is PTTIPXIROYXKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-23-13-7-8-16(24-2)14(9-13)21-17(19)20-10-15(22)11-3-5-12(18)6-4-11/h3-9,15,22H,10H2,1-2H3,(H3,19,20,21).
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine has a molecular weight of 333.36 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine is sourced from PubChem (CID 111058072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).